methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C38H48ClF3N6O5 — CID 10259575

IUPACmethyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C38H48ClF3N6O5/c1-53-34(50)23-45-12-6-25(7-13-45)26-8-14-47(15-9-26)36(51)28(18-24-19-30(38(40,41)42)35(43)31(39)20-24)21-33(49)46-16-10-29(11-17-46)48-22-27-4-2-3-5-32(27)44-37(48)52/h2-5,19-20,25-26,28-29H,6-18,21-23,43H2,1H3,(H,44,52)
InChIKeyKEDHCBLBXOXRAR-UHFFFAOYSA-N
MW761.29 g/mol
LogP5.65
Rot. Bonds9

About methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate

methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 10259575) has the molecular formula C38H48ClF3N6O5 and a molecular weight of 761.29 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
PubChem CID10259575
Molecular FormulaC38H48ClF3N6O5
Molecular Weight761.29 g/mol
Exact Mass760.33
IUPAC Namemethyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C38H48ClF3N6O5/c1-53-34(50)23-45-12-6-25(7-13-45)26-8-14-47(15-9-26)36(51)28(18-24-19-30(38(40,41)42)35(43)31(39)20-24)21-33(49)46-16-10-29(11-17-46)48-22-27-4-2-3-5-32(27)44-37(48)52/h2-5,19-20,25-26,28-29H,6-18,21-23,43H2,1H3,(H,44,52)
InChIKeyKEDHCBLBXOXRAR-UHFFFAOYSA-N
XLogP5.65
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.29
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 10259575) is methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is COC(=O)CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The InChIKey is KEDHCBLBXOXRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClF3N6O5/c1-53-34(50)23-45-12-6-25(7-13-45)26-8-14-47(15-9-26)36(51)28(18-24-19-30(38(40,41)42)35(43)31(39)20-24)21-33(49)46-16-10-29(11-17-46)48-22-27-4-2-3-5-32(27)44-37(48)52/h2-5,19-20,25-26,28-29H,6-18,21-23,43H2,1H3,(H,44,52).
What are the key properties of methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 761.29 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 10259575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).